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Ionic liquid based on 6-amino-6-deoxy hexopyranose cation and BF4 ¯, PF6 ¯, and ClO4 ¯ as anions: a DFT study on the structural and electronic properties

Kheirjou, S ; Sharif University of Technology | 2018

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  1. Type of Document: Article
  2. DOI: 10.1002/poc.3798
  3. Publisher: John Wiley and Sons Ltd , 2018
  4. Abstract:
  5. In this study, the structural and electronic properties of a carbohydrate-based (6-amino-6-deoxy hexopyranose [ADHP]) ionic liquid were explored. The interactions among 3 anions (BF4 ¯, PF6 ¯, and ClO4 ¯) and ADHP as cation were investigated at B3LYP/6-311++G(d,p) level. Based on the calculated interaction energy, it was found that PF6 ¯ anion has the highest interaction energy with ADHP. It was found that the hydrogen bonds play an important role in the interaction of ion pairs. The nature of hydrogen bonds in the optimized ion pars was analyzed by using natural bond orbital analysis and the quantum theory of atoms in molecules. The linear relationship between electron density at the bond critical points of hydrogen bonds and the interaction energy values was checked. Copyright © 2018 John Wiley & Sons, Ltd
  6. Keywords:
  7. ADHP ionic liquid ; Density functional theory ; Electronic properties ; Ionic liquids ; Negative ions ; Positive ions ; Quantum theory ; 6-amino-6-deoxy hexopyranose ; Bond critical points ; DFT study ; Interaction energies ; Linear relationships ; Natural bond orbital analysis ; Quantum Theory of Atoms in Molecules ; Structural and electronic properties ; Hydrogen bonds
  8. Source: Journal of Physical Organic Chemistry ; Volume 31, Issue 5 , 2018 ; 08943230 (ISSN)
  9. URL: https://onlinelibrary.wiley.com/doi/full/10.1002/poc.3798